tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane

C34H41ClF3N3O3Si — CID 154636157

About tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane

tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (PubChem CID 154636157) has the molecular formula C34H41ClF3N3O3Si and a molecular weight of 660.25 g/mol. Its IUPAC name is tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• PubChem CID: 154636157
• Molecular Formula: C34H41ClF3N3O3Si
• Molecular Weight: 660.25 g/mol
• Exact Mass: 659.26
• IUPAC Name: tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• SMILES: COCc1c(-c2cccc(OCc3ccccc3)c2Cl)c[nH]c1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F
• InChI: InChI=1S/C34H41ClF3N3O3Si/c1-32(2,3)45(6,7)44-33(4)16-23(17-33)41-31(34(36,37)38)26(19-40-41)30-27(21-42-5)25(18-39-30)24-14-11-15-28(29(24)35)43-20-22-12-9-8-10-13-22/h8-15,18-19,23,39H,16-17,20-21H2,1-7H3
• InChIKey: WRWTTWWGOZEJQM-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 61.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.25
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (CID 154636157) is tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is COCc1c(-c2cccc(OCc3ccccc3)c2Cl)c[nH]c1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F.

What is the InChIKey of tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

The InChIKey is WRWTTWWGOZEJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClF3N3O3Si/c1-32(2,3)45(6,7)44-33(4)16-23(17-33)41-31(34(36,37)38)26(19-40-41)30-27(21-42-5)25(18-39-30)24-14-11-15-28(29(24)35)43-20-22-12-9-8-10-13-22/h8-15,18-19,23,39H,16-17,20-21H2,1-7H3.

What are the key properties of tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane?

tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane has a molecular weight of 660.25 g/mol, XLogP of 10.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is sourced from PubChem (CID 154636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).